PMID- 23770098
OWN - NLM
STAT- MEDLINE
DCOM- 20131022
LR  - 20131121
IS  - 1873-3468 (Electronic)
IS  - 0014-5793 (Linking)
VI  - 587
IP  - 15
DP  - 2013 Aug 2
TI  - Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: 
      a computational study.
PG  - 2393-8
LID - S0014-5793(13)00451-1 [pii]
LID - 10.1016/j.febslet.2013.06.006 [doi]
AB  - NO binding to the T-state of human hemoglobin (HbA) induces the cleavage of the 
      proximal His bonds to the heme iron in the alpha-chains, whereas it leaves the 
      beta-hemes hexacoordinated. The structure of the nitrosylated T-state of the W37Ebeta 
      mutant (W37E) shows that the Fe-His87alpha bond remains intact. Exactly how mutation 
      affects NO binding and why tension is apparent only in HbA alpha-heme remains to be 
      elucidated. By means of density functional theory electronic structure 
      calculations and classical molecular dynamics simulations we provide an 
      explanation for the poorly understood NO binding properties of HbA and its W37E 
      mutant. The data suggest an interplay between electronic effects, tertiary 
      structure and hydration site modifications in determining the tension in the 
      NO-ligated T-state HbA alpha-chain.
CI  - Copyright (c) 2013 Federation of European Biochemical Societies. Published by 
      Elsevier B.V. All rights reserved.
FAU - Petruk, Ariel Alcides
AU  - Petruk AA
AD  - Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE-CONICET, 
      University of Buenos Aires, Buenos Aires, Argentina.
FAU - Vergara, Alessandro
AU  - Vergara A
FAU - Estrin, Dario
AU  - Estrin D
FAU - Merlino, Antonello
AU  - Merlino A
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20130613
PL  - England
TA  - FEBS Lett
JT  - FEBS letters
JID - 0155157
RN  - 0 (Hemoglobins)
RN  - 31C4KY9ESH (Nitric Oxide)
SB  - IM
MH  - Hemoglobins/chemistry/*metabolism
MH  - Humans
MH  - Molecular Dynamics Simulation
MH  - Nitric Oxide/*metabolism
MH  - Protein Structure, Quaternary
OTO - NOTNLM
OT  - Molecular dynamics
OT  - Nitric oxide
OT  - Nitrosylhemoglobin
EDAT- 2013/06/19 06:00
MHDA- 2013/10/23 06:00
CRDT- 2013/06/18 06:00
PHST- 2013/04/16 00:00 [received]
PHST- 2013/05/31 00:00 [revised]
PHST- 2013/06/03 00:00 [accepted]
PHST- 2013/06/18 06:00 [entrez]
PHST- 2013/06/19 06:00 [pubmed]
PHST- 2013/10/23 06:00 [medline]
AID - S0014-5793(13)00451-1 [pii]
AID - 10.1016/j.febslet.2013.06.006 [doi]
PST - ppublish
SO  - FEBS Lett. 2013 Aug 2;587(15):2393-8. doi: 10.1016/j.febslet.2013.06.006. Epub 
      2013 Jun 13.